[6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate

C29H54O4Si2 — CID 554829

IUPAC[6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)CC(OC(C)=O)C(O[Si](CC)(CC)CC)C(C)=C2C1
InChIInChI=1S/C29H54O4Si2/c1-13-35(14-2,15-3)33-27-22(5)25-18-24(21(4)20-31-34(11,12)28(7,8)9)16-17-29(25,10)19-26(27)32-23(6)30/h24,26-27H,4,13-20H2,1-3,5-12H3
InChIKeyVGILQURBGCDAMF-UHFFFAOYSA-N
MW522.92 g/mol
LogP8.41
Rot. Bonds10

About [6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate

[6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 554829) has the molecular formula C29H54O4Si2 and a molecular weight of 522.92 g/mol. Its IUPAC name is [6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID554829
Molecular FormulaC29H54O4Si2
Molecular Weight522.92 g/mol
Exact Mass522.36
IUPAC Name[6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)CC(OC(C)=O)C(O[Si](CC)(CC)CC)C(C)=C2C1
InChIInChI=1S/C29H54O4Si2/c1-13-35(14-2,15-3)33-27-22(5)25-18-24(21(4)20-31-34(11,12)28(7,8)9)16-17-29(25,10)19-26(27)32-23(6)30/h24,26-27H,4,13-20H2,1-3,5-12H3
InChIKeyVGILQURBGCDAMF-UHFFFAOYSA-N
XLogP8.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.92
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (CID 554829) is [6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is C=C(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)CC(OC(C)=O)C(O[Si](CC)(CC)CC)C(C)=C2C1.
What is the InChIKey of [6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is VGILQURBGCDAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4Si2/c1-13-35(14-2,15-3)33-27-22(5)25-18-24(21(4)20-31-34(11,12)28(7,8)9)16-17-29(25,10)19-26(27)32-23(6)30/h24,26-27H,4,13-20H2,1-3,5-12H3.
What are the key properties of [6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
[6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 522.92 g/mol, XLogP of 8.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,8a-dimethyl-3-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 554829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).